Any advice on how to make the overlap integral between the vibrational ground states of the initial and final states "high" in a Gaussian calculation?

What is the prepared reference material that can be used in inductively coupled plasma optical emission spectrometry (ICP-OES) to measure REE and U ?

What is the prepared reference material that can be used in the ICPE-9820 Shimadzu Japan instrument, which employs inductively coupled plasma optical emission spectrometry (ICP-OES) to measure...

06 August 2024 1,896 1 View

Could dyes amplify the spectrum of light to a specific wavelength?

I am interested to know the behavior of dyes toward light. Specifically, Blue dyes re-emit the spectrum, especially from the green zone (known as principal in LED lamps, and blue dyes are known...

05 August 2024 3,290 1 View

My frequency output shows no errors, however, there's no frequency as a result on gausview. Does anyone know what I'm doing wrong?

I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...

31 July 2024 631 4 View

Is artifacts in XPS possible to build high deviation in binding energy larger than 5 eV??

Hello. Thanks for your consideration to see my question. Recently, I conducted XPS anaylsis of g-CN that is prepared from thermal polycondensation of DCDA, so-called conventional bulk-g-CN,...

30 July 2024 9,824 2 View

Tips for teaching Orton Gillingham+ to students with autism?

I am beginning to use OG+ in my district and noticed during training there are a lot of materials and routines, which may be overwhelming for my students, especially those on the autism spectrum....

30 July 2024 5,695 0 View

There is possible way to calculate experimental DOS from the UPS spectrum of the material. How to calculate the DOS from UPS?

Here, I have attached the UPS graph. I'm trying to calculate the DOS/DOVS from the UPS.

29 July 2024 4,971 1 View

How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program?

How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...

28 July 2024 9,165 2 View

Mass spectra averaging algorithm?

I am now developing a python module for ms2 database searching, would like to realize a function that similar to what Xcalibur did, choose multiple mass spectra and get an averaged spectra. But...

22 July 2024 3,975 1 View

Is is possible to calculate the activation energy of Redox Reactions Using Gaussian?

Hi everyone, I'm working on calculating the activation energies for some redox reactions using Gaussian, Here are the reactions I'm interesting: Py•−+ 3O2 → Py + 3O2•− Py•− + 1O2 → Py + 1O2•− Is...

18 July 2024 4,418 3 View

Please, from the computational calculations of an organic compounds using Gaussian program?

Using DFT/B3LYP/6-311++G

17 July 2024 7,720 1 View

Manal Obaid Hamzah

How?

Magnus Hanson-Heine

Hi Rengel, the software "FCclasses" should allow you generate vibrationally resolved electronic absorption, emission and circular dichroism spectra directly using the output data from Gaussian or many other quantum computational software packages. You should be able to download it here if you have an institutional affiliation: http://www.pi.iccom.cnr.it/fcclasses.